N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide

C56H58N4O9 — CID 23958270

About N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide

N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (PubChem CID 23958270) has the molecular formula C56H58N4O9 and a molecular weight of 931.10 g/mol. Its IUPAC name is N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
• PubChem CID: 23958270
• Molecular Formula: C56H58N4O9
• Molecular Weight: 931.10 g/mol
• Exact Mass: 930.42
• IUPAC Name: N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N(CCO)Cc5ccccc5)[C@H](C(C)(C)c5ccc(OC)cc5)[C@H]4C)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)cc2)cc1
• InChI: InChI=1S/C56H58N4O9/c1-36-51(55(2,3)41-18-27-46(68-6)28-19-41)49(33-50(62)59(30-31-61)34-37-10-8-7-9-11-37)69-56(36)47-32-43(58-53(64)40-16-25-45(67-5)26-17-40)22-29-48(47)60(54(56)65)35-38-12-20-42(21-13-38)57-52(63)39-14-23-44(66-4)24-15-39/h7-29,32,36,49,51,61H,30-31,33-35H2,1-6H3,(H,57,63)(H,58,64)/t36-,49+,51-,56+/m1/s1
• InChIKey: HLWDRRNAQKHDDE-KDABJNPJSA-N
• XLogP: 9.00
• TPSA: 155.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.10
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?

The IUPAC name of N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide (CID 23958270) is N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide.

What is the SMILES notation for N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?

The canonical SMILES for N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N(CCO)Cc5ccccc5)[C@H](C(C)(C)c5ccc(OC)cc5)[C@H]4C)c4cc(NC(=O)c5ccc(OC)cc5)ccc43)cc2)cc1.

What is the InChIKey of N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?

The InChIKey is HLWDRRNAQKHDDE-KDABJNPJSA-N. The full InChI is InChI=1S/C56H58N4O9/c1-36-51(55(2,3)41-18-27-46(68-6)28-19-41)49(33-50(62)59(30-31-61)34-37-10-8-7-9-11-37)69-56(36)47-32-43(58-53(64)40-16-25-45(67-5)26-17-40)22-29-48(47)60(54(56)65)35-38-12-20-42(21-13-38)57-52(63)39-14-23-44(66-4)24-15-39/h7-29,32,36,49,51,61H,30-31,33-35H2,1-6H3,(H,57,63)(H,58,64)/t36-,49+,51-,56+/m1/s1.

What are the key properties of N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide?

N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide has a molecular weight of 931.10 g/mol, XLogP of 9.00, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide is sourced from PubChem (CID 23958270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).